2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

C19H25N5O2S — CID 70881066

IUPAC2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESC[C@@H]1CCCN(c2nc(-c3cnc(N4CCCCC4)cn3)c(C(=O)O)s2)C1
InChIInChI=1S/C19H25N5O2S/c1-13-6-5-9-24(12-13)19-22-16(17(27-19)18(25)26)14-10-21-15(11-20-14)23-7-3-2-4-8-23/h10-11,13H,2-9,12H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeySKHSXSCHVQJECA-CYBMUJFWSA-N
MW387.51 g/mol
LogP3.52
Rot. Bonds4

About 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid (PubChem CID 70881066) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
PubChem CID70881066
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid
SMILESC[C@@H]1CCCN(c2nc(-c3cnc(N4CCCCC4)cn3)c(C(=O)O)s2)C1
InChIInChI=1S/C19H25N5O2S/c1-13-6-5-9-24(12-13)19-22-16(17(27-19)18(25)26)14-10-21-15(11-20-14)23-7-3-2-4-8-23/h10-11,13H,2-9,12H2,1H3,(H,25,26)/t13-/m1/s1
InChIKeySKHSXSCHVQJECA-CYBMUJFWSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid (CID 70881066) is 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid is C[C@@H]1CCCN(c2nc(-c3cnc(N4CCCCC4)cn3)c(C(=O)O)s2)C1.
What is the InChIKey of 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is SKHSXSCHVQJECA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-13-6-5-9-24(12-13)19-22-16(17(27-19)18(25)26)14-10-21-15(11-20-14)23-7-3-2-4-8-23/h10-11,13H,2-9,12H2,1H3,(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid?
2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 387.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-methylpiperidin-1-yl]-4-(5-piperidin-1-ylpyrazin-2-yl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70881066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).